 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2cc(ccc2OC1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NC1CCCCC1 |
| InChI: | InChI=1/C24H34N2O4/c27-22(25-18-6-2-1-3-7-18)15-26-13-12-24(28)11-5-4-8-19(24)23(26)17-9-10-20-21(14-17)30-16-29-20/h9-10,14,18-19,23,28H,1-8,11-13,15-16H2,(H,25,27)/p+1/t19-,23+,24+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.4034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.554 g/mol | logS: -4.32452 | SlogP: 2.2107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973755 | Sterimol/B1: 2.51487 | Sterimol/B2: 5.08591 | Sterimol/B3: 5.54373 | |||
| Sterimol/B4: 7.53697 | Sterimol/L: 17.4941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.042 | Positive charged surface: 555.534 | Negative charged surface: 139.508 | Volume: 416.375 | |||
| Hydrophobic surface: 572.027 | Hydrophilic surface: 123.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
